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NCID-ZINC01653050

 MMsINC code: MMs02292143
Type: Tautomer
Formula: C30H44O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=C/c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)C(C
)(C)C
InChI:   InChI=1/C30H44O2/c1-27(2,3)21-15-19(16-22(25(21)31)28(4,5)6)13-14-20-17-23(29(7,8)9)26(32)24(18-20)30(10,11)12/h13-18,31-32H,1-12H3/b14-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.68 g/mol  logS: -10.3597  SlogP: 8.4582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269098  Sterimol/B1: 4.20417  Sterimol/B2: 4.21939  Sterimol/B3: 6.34983
  Sterimol/B4: 7.39827  Sterimol/L: 16.2028 
 
 Surface and Volume Properties
  Accessible surface: 660.839  Positive charged surface: 449.09  Negative charged surface: 211.749  Volume: 480.875
  Hydrophobic surface: 481.9  Hydrophilic surface: 178.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02292142
NCID-ZINC01653050